[(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

C24H31N6O8P — CID 58735006

About [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

[(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (PubChem CID 58735006) has the molecular formula C24H31N6O8P and a molecular weight of 562.52 g/mol. Its IUPAC name is [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
• PubChem CID: 58735006
• Molecular Formula: C24H31N6O8P
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.19
• IUPAC Name: [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
• SMILES: CCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]2OC(c3ccccc3)OC21
• InChI: InChI=1S/C24H31N6O8P/c1-2-3-4-8-11-25-24(31)29-20-17-21(27-13-26-20)30(14-28-17)22-19-18(16(36-22)12-35-39(32,33)34)37-23(38-19)15-9-6-5-7-10-15/h5-7,9-10,13-14,16,18-19,22-23H,2-4,8,11-12H2,1H3,(H2,32,33,34)(H2,25,26,27,29,31)/t16-,18+,19?,22-,23?/m1/s1
• InChIKey: YNMMDJLFVHXJMJ-HKKQGIOSSA-N
• XLogP: 3.02
• TPSA: 179.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The IUPAC name of [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (CID 58735006) is [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is CCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]2OC(c3ccccc3)OC21.

What is the InChIKey of [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

The InChIKey is YNMMDJLFVHXJMJ-HKKQGIOSSA-N. The full InChI is InChI=1S/C24H31N6O8P/c1-2-3-4-8-11-25-24(31)29-20-17-21(27-13-26-20)30(14-28-17)22-19-18(16(36-22)12-35-39(32,33)34)37-23(38-19)15-9-6-5-7-10-15/h5-7,9-10,13-14,16,18-19,22-23H,2-4,8,11-12H2,1H3,(H2,32,33,34)(H2,25,26,27,29,31)/t16-,18+,19?,22-,23?/m1/s1.

What are the key properties of [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?

[(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate has a molecular weight of 562.52 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R,6aS)-4-[6-(hexylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 58735006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).